3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H16ClFN2O4 — CID 2873224

IUPAC3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C20H16ClFN2O4/c1-11-17(19(24-28-11)18-13(21)5-4-6-14(18)22)20(25)23-9-12-10-26-15-7-2-3-8-16(15)27-12/h2-8,12H,9-10H2,1H3,(H,23,25)
InChIKeyMFXHUTMLHJEAQP-UHFFFAOYSA-N
MW402.81 g/mol
LogP4.01
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2873224) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2873224
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C20H16ClFN2O4/c1-11-17(19(24-28-11)18-13(21)5-4-6-14(18)22)20(25)23-9-12-10-26-15-7-2-3-8-16(15)27-12/h2-8,12H,9-10H2,1H3,(H,23,25)
InChIKeyMFXHUTMLHJEAQP-UHFFFAOYSA-N
XLogP4.01
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2738154
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 16277658
[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 1011145
3-(2-chlorophenyl)-5-methyl-N-[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-4-isoxazolecarboxamide
CID 1326689
2-(4-(4-((2-(2,4-Bis(trifluoromethyl)phenoxy)ethyl)carbamoyl)-5-methylisoxazol-3-yl)-3-chlorophenyl)acetic acid
CID 44414962
3-(2-chloro-6-fluorophenyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 24980379
N-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 24981315
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid 2-methoxy-benzylamide
CID 1050470
3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1220078
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1221918
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide
CID 2812197
3-(2-chloro-6-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4264801

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 2873224) is 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MFXHUTMLHJEAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-11-17(19(24-28-11)18-13(21)5-4-6-14(18)22)20(25)23-9-12-10-26-15-7-2-3-8-16(15)27-12/h2-8,12H,9-10H2,1H3,(H,23,25).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 402.81 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2873224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).